HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 17.580 | 19.957 | 7.402 | 90.00 | 99.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.364 | 19.404 | 7.610 | 90.00 | 97.71 | 90.00 | -1717.653 eV | 1.29% | Download CIF |
| MACE-OFF | P21/c (14) | 17.223 | 19.787 | 7.089 | 90.00 | 99.92 | 90.00 | -214382.832 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21/c (14) | 17.585 | 19.961 | 7.403 | 90.00 | 99.41 | 90.00 | -1713.015 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.419 | 19.405 | 7.625 | 90.00 | 97.90 | 90.00 | -1717.677 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.296 | 19.788 | 7.044 | 90.00 | 100.04 | 90.00 | -214382.839 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.758 | 20.128 | 7.232 | 90.00 | 98.27 | 90.00 | -1712.919 eV | 0.80% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.